Ab initio molecular dynamics investigation of the formyl cation in the superacid SbF5/HF

Simone Raugei, Michael L. Klein

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The formyl cation (HCO+) is an intermediate involved in electrophilic formylation reactions of aromatic compounds. We have employed ab initio molecular dynamics simulation to investigate free energy profiles along several possible reaction paths for CO in the SbF5/HF superacid solution for different concentrations of SbF5. The formation of the HCO+ cation is optimally favored in the 1:1 SbF5/HF solution. However, no evidence has been found for the presence of either the isoformyl cation, COH+, or the protoformyl dication, HCOH2+. A novel mechanism for the experimentally observed fast proton exchange in the system CO in 1:1 SbF5/HF is proposed.

Original languageEnglish
Pages (from-to)8212-8219
Number of pages8
JournalJournal of Physical Chemistry B
Volume105
Issue number34
DOIs
Publication statusPublished - Aug 30 2001

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Carbon Monoxide
Molecular dynamics
Cations
Positive ions
molecular dynamics
cations
Aromatic compounds
Free energy
Protons
aromatic compounds
Ion exchange
Computer simulation
free energy
protons
profiles
oxomethylium
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Ab initio molecular dynamics investigation of the formyl cation in the superacid SbF5/HF. / Raugei, Simone; Klein, Michael L.

In: Journal of Physical Chemistry B, Vol. 105, No. 34, 30.08.2001, p. 8212-8219.

Research output: Contribution to journalArticle

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